(5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one

C32H30Cl2N4O2 — CID 147068203

About (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one

(5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one (PubChem CID 147068203) has the molecular formula C32H30Cl2N4O2 and a molecular weight of 573.52 g/mol. Its IUPAC name is (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one
• PubChem CID: 147068203
• Molecular Formula: C32H30Cl2N4O2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.17
• IUPAC Name: (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(cn4)CNC5)c3Cl)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C32H30Cl2N4O2/c1-40-32-19(5-2-6-22-12-14-29(39)37-22)11-13-27(38-32)25-9-3-7-23(30(25)33)24-8-4-10-26(31(24)34)28-15-20-16-35-17-21(20)18-36-28/h3-4,7-11,13,15,18,22,35H,2,5-6,12,14,16-17H2,1H3,(H,37,39)/t22-/m1/s1
• InChIKey: BENKHPYTRXKUBO-JOCHJYFZSA-N
• XLogP: 7.00
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one (CID 147068203) is (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(cn4)CNC5)c3Cl)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one?

The InChIKey is BENKHPYTRXKUBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30Cl2N4O2/c1-40-32-19(5-2-6-22-12-14-29(39)37-22)11-13-27(38-32)25-9-3-7-23(30(25)33)24-8-4-10-26(31(24)34)28-15-20-16-35-17-21(20)18-36-28/h3-4,7-11,13,15,18,22,35H,2,5-6,12,14,16-17H2,1H3,(H,37,39)/t22-/m1/s1.

What are the key properties of (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one?

(5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one has a molecular weight of 573.52 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[6-[2-chloro-3-[2-chloro-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 147068203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).